Analytic MRCI gradient for excited states: Formalism and application to the n-π* valence- and n-(3s,3p) Rydberg states of formaldehyde

Molecular Physics

Volumn 100, Issue 11, 2002, Pages 1647-1658

  Lischka, Hans ^a   Dallos, M ^a   Shepard, R ^b  

^a UNIVERSITY OF VIENNA   (Austria)

^b ARGONNE NATIONAL LABORATORY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

MULTIREFERENCE CONFIGURATION INTERACTION (MRCI);

FREQUENCIES; GEOMETRY; HARMONIC ANALYSIS; MATRIX ALGEBRA; MOLECULAR VIBRATIONS; OPTIMIZATION;

FORMALDEHYDE;

EID: 0037054683     PISSN: 00268976     EISSN: None     Source Type: Journal    
DOI: 10.1080/00268970210155121     Document Type: Article

References (57)

1. Pulay, P., 1977, Applications of Electronic Structure Theory, edited by H.F. Schaefer III (New York: Plenum), p. 153.
2. Brooks, B.R., Laidig, W.D., Saxe, P., Goddard, J.D., Yamaguchi, Y., and Schaefer III, H.F., 1980, J. chem. Phys., 72, 4652.
3. Krishnan, R., Schlegel, H.B., and Pople, J.A., 1980, J. chem. Phys., 72, 4654.
4. Osamura, Y., Yamaguchi, Y., and Schaefer III, H.F., 1981, J. chem. Phys., 75, 2919.
5. Osamura, Y., Yamaguchi, Y., and Schaefer III, H.F., 1982, J. chem. Phys., 77, 383.
6. Pople, J.A., Krishnan, R., Schlegel, H.B., and Binkley, J.S., 1979, Int. J. quantum Chem. Symp., 13, 225.
7. Fitzgerald, G., Harrison, R.J., Laidig, W.D., and Bartlett, R.J., 1985, Chem. Phys. Lett., 117, 433.
8. Bartlett, R., 1986, J., Geometrical Derivatives of Energy Surfaces and Molecular Properties, edited by P. Jørgensen and J. Simons (Dordrecht: Reidel), p. 35.
9. Jørgensen, P., and Simons, J., 1983, J. chem. Phys., 79, 334.
10. Helgaker, T., and Almlöf, J., 1984, Int. J. quantum Chem., 26, 275.
11. Page, M., Saxe, P., Adams, G.F., and Lengsfield, B., H., 1984, J. chem. Phys., 81, 434.
12. Lengsfield, B.H., Saxe, P., and Yarkony, D.R., 1984, J. chem. Phys., 81, 4549.
13. Saxe, P., Lengsfield III, B.H., and Yarkony, D.R., 1985, Chem. Phys. Lett., 113, 159.
14. Handy, N.C., and Schaefer III, H.F., 1984, J. chem. Phys., 81, 5031.
15. Rice, J.E., and Amos, R.D., 1985, Chem. Phys. Lett., 122, 585.
16. Shepard, R., 1987, Int. J. quantum Chem., 31, 33.
17. Helgaker, T., and Jørgensen, P., 1989, Theor. Chim. Acta, 75, 111.
18. Pulay, P., 1987, Advances in Chemical Physics, Ab Initio Methods in Quantum Chemistry II, edited by K.P. Lawley (New York: Wiley), p. 241.
19. Pulay, P., 1995, Modern Electronic Structure Theory Part II, edited by D.R. Yarkony (Singapore: World Scientific), p. 1191.
20. Helgaker, T., and Jørgensen, P., 1988, Adv. quantum Chem., 19, 183.
21. Amos, R.D., and Rice, J.E., 1989, Comput. Phys. Rep., 10, 147.
22. Yamaguchi, Y., Osamura, Y., Goddard, J.D., and Schaefer III, H.F., 1994, A New Dimension to Quantum Chemistry: Analytic Derivative Methods in Ab Initio Molecular Electronic Structure Theory (Oxford University Press).
23. Shepard, R., 1995, Modern Electronic Structure Theory Part I, edited by D.R. Yarkony (Singapore: World Scientific), p. 345.
24. Lischka, H., Shepard, R., Brown, F.B., and Shavitt, I., 1981, Int. J. quantum Chem. Symp., 15, 91.
25. Shepard, R., Shavitt, I., Pitzer, R.M., Comeau, D.C.,Pepper, M., Lischka, H., Szalay, P.G., Ahlrichs, R., Brown, F.B., and Zhao, J., 1988, Int. J. quantum Chem. Symp., 22, 149.
26. Lischka, H., Shepard, R., Pitzer, R.M., Shavitt, I., Dallos, M., Müller, Th., Szalay, P.G., Seth, M., Kedziora, G.S., Yabushita S., and Zhang, Z., 2001, Phys. Chem. Chem. Phys., 3, 664.
27. Lischka, H., Shepard, R., Shavitt, I., Pitzer, R.M., Dallos, M., Müller, Th., Szalay, P.G., Brown, F.B., Ahlrichs, R., Böhm, H.J., Chang, A., Comeau, D.C., Gdanitz, R., Dachsel, H., Ehrhardt, C., Ernzerhof, M., Höchtl, P., Irle, S., Kedziora, G., Kovar, T., Parasuk, V., Pepper, M.J.M., Scharf, P., Schiffer, H., Schindler, M., Schüler, M., Seth, M., Stahlberg, E.A., Zhao, J.-G., Yabushita, S., and Zhang, Z., 2000, Columbus, an ab initio electronic structure program, release 5.6. For internet documentation and availability see http://www.itc.univie.ac.at/ hans/Columbus/columbus.html.
28. Shepard, R., Lischka, H., Szalay, P.G., Kovar, T., and Ernzerhof, M., 1991, Y. chem. Phys., 93, 2085.
29. Shepard, R., 1987, Advances in Chemical Physics, Ab Initio Methods in Quantum Chemistry II, edited by K.P. Lawley (New York: Wiley), p. 63.
30. Docken, K.K., and Hinze, J., 1972, J. chem. Phys., 57, 4928.
31. Werner, H.J., and Meyer, W., 1981, J. chem. Phys., 74, 5794.
32. Diffenderfer, R.N., and Yarkony, D.R., 1982, J. phys. Chem., 86, 5098.
33. Gdanitz, R.J., and Ahlrichs, R., 1988, Chem. Phys. Lett., 143, 413.
34. Szalay, P.G., and Bartlett, R.J., 1993, Chem. Phys. Lett., 214, 481.
35. Szalay, P.G., and Bartlett, R.J., 1995, J. chem. Phys., 103, 3600.
36. Szalay, P.G., Müller, Th., and Lischka, H., 2000, Phys. Chem. Chem. Phys., 2, 2067.
37. Müller, Th., Dallos, M., Lischka, H., Dubrovay, Z., and Szalay, P.G., 2001, Theor. Chem. Acc., 105, 227.
38. Lischka, H., Dallos, M., and Shepard, R., work in progress.
39. Dallos, M., Müller, Th., Lischka, H., and Shepard, R., 2001, J. chem. Phys., 114, 746.
40. Hadad, Ch.M., Foresman, J.B., and Wiberg, K.B., 1993, J. phys. Chem., 97, 4293.
41. Allen, W.D., and Schaefer III, H.F., 1987, J. chem. Phys., 87, 7076.
42. Stanton, J.F., Gauss, J., Ishikawa, N., and Head-Gordon, M.J., 1995, Chem. Phys., 103, 4160.
43. Del Bene, J.E., Gwaltney, S.R., and Bartlett, R.J., 1998, J. phys. Chem. A, 102, 5124.
44. Hachey, M.R.J., Bruna, P.J., and Grein, F., 1996, J. molec. Spectrosc., 176, 375.
45. Merchán, M., and Roos, B.O., 1995, Theor. Chim. Acta, 92, 227.
46. Müller, Th., and Lischka, H., 2001, Theor. Chem. Acc. (in the press).
47. Dunning Jr., T.H., 1989, J. chem. Phys., 90, 1007.
48. Kendall, R.A., Dunning Jr., T.H., and Harrison, R.J., 1992, J. chem. Phys., 96, 6796.
49. Woon, D.E., and Dunning Jr., T.H., 1994, J. chem. Phys., 100, 2975.
50. Davidson, E.R., 1974, The World of Quantum Chemistry, edited by R. Daudel and B. Pullman (Dordrecht: Reidel).
51. Bruna, P.J., Peyerimhoff, S.D., and Buenker, R.J., 1981, Chem. Phys. Lett., 72, 278.
52. Thomas, J.R., Deleeuw, B.J., Vacek, G., Crawford, T.D., Yamaguchi, Y., and Schaefer III, H.F., 1993, J. chem. Phys., 99, 403.
53. Tagaki, K., and Oka, O., 1963, J. phys. Soc. Jpn., 18, 1174.
54. Clouthier, D.J., and Ramsay, D.A., 1983, Ann. Rev. Phys. Chem., 34, 31.
55. Hachey, M.R.J., Bruna, P.J., and Grein, F., 1995, J. phys. Chem., 99, 8050.
56. Duncan, J.L., and Mallinson, P.D., 1973, Chem. Phys. Lett., 23, 597.
57. Moule, D.C., and Walsh, A.D., 1975, Chem. Rev., 75, 67.